Showing NP-Card for agelasine N (NP0041864)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:40:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:16:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | agelasine N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | agelasine N is found in Agelas citrina. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 7-[(2E)-5-[(1S,2R,4aS,5R,8aR)-8a-hydroxy-1,2,4a,5-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-7H-purin-9-ium chloride (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041864 (agelasine N)Mrv1652306212101403D 75 77 0 0 0 0 999 V2000 3.4687 1.1803 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.2532 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 0.2798 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0886 2.9269 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4368 -2.0137 1.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -2.4232 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -3.2242 0.3162 N 0 3 0 0 0 4 0 0 0 0 0 0 3.5063 -3.8775 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -3.3046 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -4.0101 -1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -3.8784 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -3.1608 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -2.4659 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -1.7658 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -2.5388 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 2.5664 1.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5044 2.8599 0.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1489 2.1250 -1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0514 2.8677 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.6001 -1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0501 0.3326 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -0.1786 -2.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6112 -0.0281 -2.6492 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1416 1.4447 -2.7782 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7215 2.0355 -4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 1.4921 -2.8717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0652 0.7141 -4.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 2.9447 -2.9073 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4622 3.7798 -1.7314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0465 3.6751 -1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5891 2.2217 -1.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0653 1.5301 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3393 6.0312 -7.7736 Cl 0 5 0 0 0 15 0 0 0 0 0 0 3.6983 0.1924 3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 1.8997 3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.4195 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.4839 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.3382 3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -1.2068 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -2.1451 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -4.9596 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -3.6440 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -3.5209 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -4.4022 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -1.1793 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -1.8289 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 2.7045 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 3.3644 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.7671 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.9370 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 3.0583 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 3.8439 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 2.2976 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 0.1342 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 0.8036 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.6854 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.7430 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -1.2466 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.1074 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.5404 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.5740 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 1.6161 -4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 1.8001 -4.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 3.1213 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.0167 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 0.7053 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -0.3296 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.1643 -5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 2.9500 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 3.4294 -3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 4.8312 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 3.4834 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 4.1635 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 4.2721 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.8207 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 1 0 0 0 24 26 1 0 0 0 0 17 16 1 0 0 0 0 31 18 1 0 0 0 0 16 2 1 0 0 0 0 26 28 1 0 0 0 0 2 3 2 0 0 0 0 24 23 1 0 0 0 0 3 4 1 0 0 0 0 31 32 1 1 0 0 0 2 1 1 0 0 0 0 29 28 1 0 0 0 0 4 5 1 0 0 0 0 23 22 1 0 0 0 0 15 13 2 0 0 0 0 24 25 1 6 0 0 0 13 12 1 0 0 0 0 22 20 1 0 0 0 0 12 11 2 0 0 0 0 26 27 1 0 0 0 0 11 10 1 0 0 0 0 10 9 2 0 0 0 0 15 9 1 0 0 0 0 18 20 1 0 0 0 0 31 30 1 0 0 0 0 31 24 1 0 0 0 0 9 7 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 5 15 1 0 0 0 0 20 21 1 0 0 0 0 13 14 1 0 0 0 0 30 29 1 0 0 0 0 7 8 1 0 0 0 0 18 19 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 26 65 1 1 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 32 75 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 20 54 1 1 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 11 44 1 0 0 0 0 6 40 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 M CHG 2 7 1 33 -1 M END 3D MOL for NP0041864 (agelasine N)RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 3.4687 1.1803 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.2532 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 0.2798 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0886 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -2.0137 1.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -2.4232 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -3.2242 0.3162 N 0 0 0 0 0 4 0 0 0 0 0 0 3.5063 -3.8775 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -3.3046 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -4.0101 -1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -3.8784 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -3.1608 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -2.4659 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -1.7658 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -2.5388 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 2.5664 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 2.8599 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 2.1250 -1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0514 2.8677 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.6001 -1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0501 0.3326 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -0.1786 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -0.0281 -2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 1.4447 -2.7782 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7215 2.0355 -4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 1.4921 -2.8717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0652 0.7141 -4.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 2.9447 -2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 3.7798 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 3.6751 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 2.2217 -1.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0653 1.5301 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3393 6.0312 -7.7736 Cl 0 0 0 0 0 15 0 0 0 0 0 0 3.6983 0.1924 3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 1.8997 3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.4195 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.4839 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.3382 3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -1.2068 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -2.1451 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -4.9596 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -3.6440 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -3.5209 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -4.4022 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -1.1793 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -1.8289 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 2.7045 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 3.3644 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.7671 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.9370 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 3.0583 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 3.8439 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 2.2976 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 0.1342 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 0.8036 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.6854 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.7430 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -1.2466 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.1074 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.5404 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.5740 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 1.6161 -4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 1.8001 -4.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 3.1213 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.0167 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 0.7053 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -0.3296 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.1643 -5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 2.9500 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 3.4294 -3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 4.8312 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 3.4834 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 4.1635 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 4.2721 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.8207 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 1 24 26 1 0 17 16 1 0 31 18 1 0 16 2 1 0 26 28 1 0 2 3 2 0 24 23 1 0 3 4 1 0 31 32 1 1 2 1 1 0 29 28 1 0 4 5 1 0 23 22 1 0 15 13 2 0 24 25 1 6 13 12 1 0 22 20 1 0 12 11 2 0 26 27 1 0 11 10 1 0 10 9 2 0 15 9 1 0 18 20 1 0 31 30 1 0 31 24 1 0 9 7 1 0 7 6 2 0 6 5 1 0 5 15 1 0 20 21 1 0 13 14 1 0 30 29 1 0 7 8 1 0 18 19 1 0 23 60 1 0 23 61 1 0 22 58 1 0 22 59 1 0 30 73 1 0 30 74 1 0 29 71 1 0 29 72 1 0 26 65 1 1 28 69 1 0 28 70 1 0 32 75 1 0 25 62 1 0 25 63 1 0 25 64 1 0 27 66 1 0 27 67 1 0 27 68 1 0 20 54 1 1 21 55 1 0 21 56 1 0 21 57 1 0 19 51 1 0 19 52 1 0 19 53 1 0 17 49 1 0 17 50 1 0 16 47 1 0 16 48 1 0 3 37 1 0 4 38 1 0 4 39 1 0 1 34 1 0 1 35 1 0 1 36 1 0 11 44 1 0 6 40 1 0 14 45 1 0 14 46 1 0 8 41 1 0 8 42 1 0 8 43 1 0 M CHG 2 7 1 33 -1 M END 3D SDF for NP0041864 (agelasine N)Mrv1652306212101403D 75 77 0 0 0 0 999 V2000 3.4687 1.1803 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.2532 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 0.2798 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0886 2.9269 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4368 -2.0137 1.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -2.4232 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -3.2242 0.3162 N 0 3 0 0 0 4 0 0 0 0 0 0 3.5063 -3.8775 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -3.3046 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -4.0101 -1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -3.8784 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -3.1608 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -2.4659 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -1.7658 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -2.5388 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 2.5664 1.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5044 2.8599 0.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1489 2.1250 -1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0514 2.8677 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.6001 -1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0501 0.3326 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -0.1786 -2.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6112 -0.0281 -2.6492 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1416 1.4447 -2.7782 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7215 2.0355 -4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 1.4921 -2.8717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0652 0.7141 -4.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 2.9447 -2.9073 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4622 3.7798 -1.7314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0465 3.6751 -1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5891 2.2217 -1.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0653 1.5301 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3393 6.0312 -7.7736 Cl 0 5 0 0 0 15 0 0 0 0 0 0 3.6983 0.1924 3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 1.8997 3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.4195 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.4839 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.3382 3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -1.2068 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -2.1451 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -4.9596 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -3.6440 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -3.5209 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -4.4022 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -1.1793 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -1.8289 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 2.7045 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 3.3644 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.7671 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.9370 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 3.0583 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 3.8439 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 2.2976 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 0.1342 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 0.8036 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.6854 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.7430 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -1.2466 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.1074 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.5404 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.5740 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 1.6161 -4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 1.8001 -4.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 3.1213 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.0167 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 0.7053 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -0.3296 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.1643 -5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 2.9500 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 3.4294 -3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 4.8312 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 3.4834 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 4.1635 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 4.2721 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.8207 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 1 0 0 0 24 26 1 0 0 0 0 17 16 1 0 0 0 0 31 18 1 0 0 0 0 16 2 1 0 0 0 0 26 28 1 0 0 0 0 2 3 2 0 0 0 0 24 23 1 0 0 0 0 3 4 1 0 0 0 0 31 32 1 1 0 0 0 2 1 1 0 0 0 0 29 28 1 0 0 0 0 4 5 1 0 0 0 0 23 22 1 0 0 0 0 15 13 2 0 0 0 0 24 25 1 6 0 0 0 13 12 1 0 0 0 0 22 20 1 0 0 0 0 12 11 2 0 0 0 0 26 27 1 0 0 0 0 11 10 1 0 0 0 0 10 9 2 0 0 0 0 15 9 1 0 0 0 0 18 20 1 0 0 0 0 31 30 1 0 0 0 0 31 24 1 0 0 0 0 9 7 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 5 15 1 0 0 0 0 20 21 1 0 0 0 0 13 14 1 0 0 0 0 30 29 1 0 0 0 0 7 8 1 0 0 0 0 18 19 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 26 65 1 1 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 32 75 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 20 54 1 1 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 11 44 1 0 0 0 0 6 40 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 M CHG 2 7 1 33 -1 M END > <DATABASE_ID> NP0041864 > <DATABASE_NAME> NP-MRD > <SMILES> [Cl-].[H]O[C@]12C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N1C([H])=[N+](C2=NC([H])=NC(N([H])[H])=C12)C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H42N5O.ClH/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)9-13-24(4)20(3)10-14-25(5)19(2)8-7-12-26(24,25)32;/h11,16-17,19-20,32H,7-10,12-15H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-11+;/t19-,20-,24+,25+,26+;/m1./s1 > <INCHI_KEY> IYRCIIVJEAHUJL-XOHUPVHASA-M > <FORMULA> C26H42ClN5O > <MOLECULAR_WEIGHT> 476.11 > <EXACT_MASS> 475.3077887 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 49.59778928283661 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 7-[(2E)-5-[(1S,2R,4aS,5R,8aR)-8a-hydroxy-1,2,4a,5-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-7H-purin-9-ium chloride > <ALOGPS_LOGP> 0.56 > <JCHEM_LOGP> 0.8100268348615891 > <ALOGPS_LOGS> -5.53 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.52596909135153 > <JCHEM_PKA_STRONGEST_BASIC> 0.6732518234807345 > <JCHEM_POLAR_SURFACE_AREA> 80.84 > <JCHEM_REFRACTIVITY> 132.0778 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.40e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 7-[(2E)-5-[(1S,2R,4aS,5R,8aR)-8a-hydroxy-1,2,4a,5-tetramethyl-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methylpurin-9-ium chloride > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041864 (agelasine N)RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 3.4687 1.1803 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.2532 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 0.2798 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0886 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -2.0137 1.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -2.4232 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -3.2242 0.3162 N 0 0 0 0 0 4 0 0 0 0 0 0 3.5063 -3.8775 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -3.3046 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -4.0101 -1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -3.8784 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -3.1608 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -2.4659 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -1.7658 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -2.5388 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 2.5664 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 2.8599 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 2.1250 -1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0514 2.8677 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.6001 -1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0501 0.3326 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -0.1786 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -0.0281 -2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 1.4447 -2.7782 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7215 2.0355 -4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 1.4921 -2.8717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0652 0.7141 -4.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 2.9447 -2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 3.7798 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 3.6751 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 2.2217 -1.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0653 1.5301 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3393 6.0312 -7.7736 Cl 0 0 0 0 0 15 0 0 0 0 0 0 3.6983 0.1924 3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 1.8997 3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.4195 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.4839 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.3382 3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -1.2068 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -2.1451 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -4.9596 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -3.6440 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -3.5209 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -4.4022 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -1.1793 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -1.8289 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 2.7045 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 3.3644 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.7671 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.9370 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 3.0583 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 3.8439 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 2.2976 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 0.1342 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 0.8036 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.6854 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.7430 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -1.2466 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.1074 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.5404 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.5740 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 1.6161 -4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 1.8001 -4.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 3.1213 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.0167 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 0.7053 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -0.3296 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.1643 -5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 2.9500 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 3.4294 -3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 4.8312 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 3.4834 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 4.1635 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 4.2721 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.8207 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 1 24 26 1 0 17 16 1 0 31 18 1 0 16 2 1 0 26 28 1 0 2 3 2 0 24 23 1 0 3 4 1 0 31 32 1 1 2 1 1 0 29 28 1 0 4 5 1 0 23 22 1 0 15 13 2 0 24 25 1 6 13 12 1 0 22 20 1 0 12 11 2 0 26 27 1 0 11 10 1 0 10 9 2 0 15 9 1 0 18 20 1 0 31 30 1 0 31 24 1 0 9 7 1 0 7 6 2 0 6 5 1 0 5 15 1 0 20 21 1 0 13 14 1 0 30 29 1 0 7 8 1 0 18 19 1 0 23 60 1 0 23 61 1 0 22 58 1 0 22 59 1 0 30 73 1 0 30 74 1 0 29 71 1 0 29 72 1 0 26 65 1 1 28 69 1 0 28 70 1 0 32 75 1 0 25 62 1 0 25 63 1 0 25 64 1 0 27 66 1 0 27 67 1 0 27 68 1 0 20 54 1 1 21 55 1 0 21 56 1 0 21 57 1 0 19 51 1 0 19 52 1 0 19 53 1 0 17 49 1 0 17 50 1 0 16 47 1 0 16 48 1 0 3 37 1 0 4 38 1 0 4 39 1 0 1 34 1 0 1 35 1 0 1 36 1 0 11 44 1 0 6 40 1 0 14 45 1 0 14 46 1 0 8 41 1 0 8 42 1 0 8 43 1 0 M CHG 2 7 1 33 -1 M END PDB for NP0041864 (agelasine N)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.469 1.180 2.931 0.00 0.00 C+0 HETATM 2 C UNK 0 2.110 1.253 2.288 0.00 0.00 C+0 HETATM 3 C UNK 0 1.178 0.280 2.339 0.00 0.00 C+0 HETATM 4 C UNK 0 1.267 -1.089 2.927 0.00 0.00 C+0 HETATM 5 N UNK 0 1.437 -2.014 1.817 0.00 0.00 N+0 HETATM 6 C UNK 0 2.636 -2.423 1.372 0.00 0.00 C+0 HETATM 7 N UNK 0 2.460 -3.224 0.316 0.00 0.00 N+1 HETATM 8 C UNK 0 3.506 -3.878 -0.445 0.00 0.00 C+0 HETATM 9 C UNK 0 1.117 -3.305 0.032 0.00 0.00 C+0 HETATM 10 N UNK 0 0.561 -4.010 -1.001 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.777 -3.878 -1.014 0.00 0.00 C+0 HETATM 12 N UNK 0 -1.536 -3.161 -0.148 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.953 -2.466 0.870 0.00 0.00 C+0 HETATM 14 N UNK 0 -1.803 -1.766 1.693 0.00 0.00 N+0 HETATM 15 C UNK 0 0.445 -2.539 0.976 0.00 0.00 C+0 HETATM 16 C UNK 0 1.785 2.566 1.595 0.00 0.00 C+0 HETATM 17 C UNK 0 2.504 2.860 0.263 0.00 0.00 C+0 HETATM 18 C UNK 0 2.149 2.125 -1.107 0.00 0.00 C+0 HETATM 19 C UNK 0 3.051 2.868 -2.138 0.00 0.00 C+0 HETATM 20 C UNK 0 2.551 0.600 -1.069 0.00 0.00 C+0 HETATM 21 C UNK 0 4.050 0.333 -0.867 0.00 0.00 C+0 HETATM 22 C UNK 0 2.096 -0.179 -2.321 0.00 0.00 C+0 HETATM 23 C UNK 0 0.611 -0.028 -2.649 0.00 0.00 C+0 HETATM 24 C UNK 0 0.142 1.445 -2.778 0.00 0.00 C+0 HETATM 25 C UNK 0 0.722 2.035 -4.090 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.441 1.492 -2.872 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.065 0.714 -4.041 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.952 2.945 -2.907 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.462 3.780 -1.731 0.00 0.00 C+0 HETATM 30 C UNK 0 0.047 3.675 -1.482 0.00 0.00 C+0 HETATM 31 C UNK 0 0.589 2.222 -1.464 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.065 1.530 -0.368 0.00 0.00 O+0 HETATM 33 Cl UNK 0 -7.339 6.031 -7.774 0.00 0.00 Cl-1 HETATM 34 H UNK 0 3.698 0.192 3.336 0.00 0.00 H+0 HETATM 35 H UNK 0 3.530 1.900 3.754 0.00 0.00 H+0 HETATM 36 H UNK 0 4.258 1.420 2.214 0.00 0.00 H+0 HETATM 37 H UNK 0 0.221 0.484 1.860 0.00 0.00 H+0 HETATM 38 H UNK 0 0.362 -1.338 3.488 0.00 0.00 H+0 HETATM 39 H UNK 0 2.106 -1.207 3.617 0.00 0.00 H+0 HETATM 40 H UNK 0 3.592 -2.145 1.800 0.00 0.00 H+0 HETATM 41 H UNK 0 3.352 -4.960 -0.419 0.00 0.00 H+0 HETATM 42 H UNK 0 4.482 -3.644 -0.010 0.00 0.00 H+0 HETATM 43 H UNK 0 3.481 -3.521 -1.478 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.313 -4.402 -1.802 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.520 -1.179 2.456 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.789 -1.829 1.462 0.00 0.00 H+0 HETATM 47 H UNK 0 0.705 2.704 1.488 0.00 0.00 H+0 HETATM 48 H UNK 0 2.072 3.364 2.296 0.00 0.00 H+0 HETATM 49 H UNK 0 3.582 2.767 0.444 0.00 0.00 H+0 HETATM 50 H UNK 0 2.365 3.937 0.088 0.00 0.00 H+0 HETATM 51 H UNK 0 4.050 3.058 -1.724 0.00 0.00 H+0 HETATM 52 H UNK 0 2.648 3.844 -2.416 0.00 0.00 H+0 HETATM 53 H UNK 0 3.235 2.298 -3.046 0.00 0.00 H+0 HETATM 54 H UNK 0 2.036 0.134 -0.226 0.00 0.00 H+0 HETATM 55 H UNK 0 4.436 0.804 0.038 0.00 0.00 H+0 HETATM 56 H UNK 0 4.645 0.685 -1.714 0.00 0.00 H+0 HETATM 57 H UNK 0 4.235 -0.743 -0.768 0.00 0.00 H+0 HETATM 58 H UNK 0 2.300 -1.247 -2.170 0.00 0.00 H+0 HETATM 59 H UNK 0 2.701 0.107 -3.189 0.00 0.00 H+0 HETATM 60 H UNK 0 0.030 -0.540 -1.872 0.00 0.00 H+0 HETATM 61 H UNK 0 0.418 -0.574 -3.580 0.00 0.00 H+0 HETATM 62 H UNK 0 0.231 1.616 -4.973 0.00 0.00 H+0 HETATM 63 H UNK 0 1.772 1.800 -4.242 0.00 0.00 H+0 HETATM 64 H UNK 0 0.613 3.121 -4.148 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.855 1.017 -1.973 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.157 0.705 -3.942 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.741 -0.330 -4.055 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.840 1.164 -5.012 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.050 2.950 -2.904 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.653 3.429 -3.844 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.725 4.831 -1.901 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.009 3.483 -0.828 0.00 0.00 H+0 HETATM 73 H UNK 0 0.234 4.163 -0.520 0.00 0.00 H+0 HETATM 74 H UNK 0 0.558 4.272 -2.243 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.989 1.821 -0.313 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 16 3 1 CONECT 3 2 4 37 CONECT 4 3 5 38 39 CONECT 5 4 6 15 CONECT 6 7 5 40 CONECT 7 9 6 8 CONECT 8 7 41 42 43 CONECT 9 10 15 7 CONECT 10 11 9 CONECT 11 12 10 44 CONECT 12 13 11 CONECT 13 15 12 14 CONECT 14 13 45 46 CONECT 15 13 9 5 CONECT 16 17 2 47 48 CONECT 17 18 16 49 50 CONECT 18 17 31 20 19 CONECT 19 18 51 52 53 CONECT 20 22 18 21 54 CONECT 21 20 55 56 57 CONECT 22 23 20 58 59 CONECT 23 24 22 60 61 CONECT 24 26 23 25 31 CONECT 25 24 62 63 64 CONECT 26 24 28 27 65 CONECT 27 26 66 67 68 CONECT 28 26 29 69 70 CONECT 29 28 30 71 72 CONECT 30 31 29 73 74 CONECT 31 18 32 30 24 CONECT 32 31 75 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 6 CONECT 41 8 CONECT 42 8 CONECT 43 8 CONECT 44 11 CONECT 45 14 CONECT 46 14 CONECT 47 16 CONECT 48 16 CONECT 49 17 CONECT 50 17 CONECT 51 19 CONECT 52 19 CONECT 53 19 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 21 CONECT 58 22 CONECT 59 22 CONECT 60 23 CONECT 61 23 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 32 MASTER 0 0 0 0 0 0 0 0 75 0 154 0 END SMILES for NP0041864 (agelasine N)[Cl-].[H]O[C@]12C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N1C([H])=[N+](C2=NC([H])=NC(N([H])[H])=C12)C([H])([H])[H])\C([H])([H])[H] INCHI for NP0041864 (agelasine N)InChI=1S/C26H42N5O.ClH/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)9-13-24(4)20(3)10-14-25(5)19(2)8-7-12-26(24,25)32;/h11,16-17,19-20,32H,7-10,12-15H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-11+;/t19-,20-,24+,25+,26+;/m1./s1 3D Structure for NP0041864 (agelasine N) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H42ClN5O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 476.1100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 475.30779 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 7-[(2E)-5-[(1S,2R,4aS,5R,8aR)-8a-hydroxy-1,2,4a,5-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-7H-purin-9-ium chloride | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 7-[(2E)-5-[(1S,2R,4aS,5R,8aR)-8a-hydroxy-1,2,4a,5-tetramethyl-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methylpurin-9-ium chloride | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [Cl-].[H]O[C@]12C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N1C([H])=[N+](C2=NC([H])=NC(N([H])[H])=C12)C([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H42N5O.ClH/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)9-13-24(4)20(3)10-14-25(5)19(2)8-7-12-26(24,25)32;/h11,16-17,19-20,32H,7-10,12-15H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-11+;/t19-,20-,24+,25+,26+;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IYRCIIVJEAHUJL-XOHUPVHASA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 70677142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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